CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 8.764361 20.301328 14.104916 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.42454000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.57546000 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.70764000 Z=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.29236000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.13949000 Z=0.05128000 MULT= 4 ISPLIT=15 -3: X=0.00000000 Y=0.86051000 Z=0.94872000 -3: X=0.00000000 Y=0.13949000 Z=0.44872000 -3: X=0.00000000 Y=0.86051000 Z=0.55128000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000